copper 3,3-dimethyl-10-(4-methylphenyl)-15-methylsulfonyl-2H-porphyrin-22,23-diide

C30H26CuN4O2S — CID 15969677

IUPACcopper 3,3-dimethyl-10-(4-methylphenyl)-15-methylsulfonyl-2H-porphyrin-22,23-diide
SMILESCc1ccc(-c2c3ccc(cc4nc(cc5nc(c(S(C)(=O)=O)c6ccc2[n-]6)C=C5)CC4(C)C)[n-]3)cc1.[Cu+2]
InChIInChI=1S/C30H26N4O2S.Cu/c1-18-5-7-19(8-6-18)28-23-11-9-21(31-23)16-27-30(2,3)17-22(33-27)15-20-10-12-25(32-20)29(37(4,35)36)26-14-13-24(28)34-26;/h5-16H,17H2,1-4H3;/q-2;+2/b20-15-,21-16-,22-15-,27-16-,28-23-,28-24-,29-25+,29-26+;
InChIKeyJSJOGXBYKMMTMM-NTXMSEGPSA-N
MW570.18 g/mol
LogP5.64
Rot. Bonds2

About copper 3,3-dimethyl-10-(4-methylphenyl)-15-methylsulfonyl-2H-porphyrin-22,23-diide

copper 3,3-dimethyl-10-(4-methylphenyl)-15-methylsulfonyl-2H-porphyrin-22,23-diide (PubChem CID 15969677) has the molecular formula C30H26CuN4O2S and a molecular weight of 570.18 g/mol. Its IUPAC name is copper 3,3-dimethyl-10-(4-methylphenyl)-15-methylsulfonyl-2H-porphyrin-22,23-diide.

Molecular Properties

Compound Namecopper 3,3-dimethyl-10-(4-methylphenyl)-15-methylsulfonyl-2H-porphyrin-22,23-diide
PubChem CID15969677
Molecular FormulaC30H26CuN4O2S
Molecular Weight570.18 g/mol
Exact Mass569.11
IUPAC Namecopper 3,3-dimethyl-10-(4-methylphenyl)-15-methylsulfonyl-2H-porphyrin-22,23-diide
SMILESCc1ccc(-c2c3ccc(cc4nc(cc5nc(c(S(C)(=O)=O)c6ccc2[n-]6)C=C5)CC4(C)C)[n-]3)cc1.[Cu+2]
InChIInChI=1S/C30H26N4O2S.Cu/c1-18-5-7-19(8-6-18)28-23-11-9-21(31-23)16-27-30(2,3)17-22(33-27)15-20-10-12-25(32-20)29(37(4,35)36)26-14-13-24(28)34-26;/h5-16H,17H2,1-4H3;/q-2;+2/b20-15-,21-16-,22-15-,27-16-,28-23-,28-24-,29-25+,29-26+;
InChIKeyJSJOGXBYKMMTMM-NTXMSEGPSA-N
XLogP5.64
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.18
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

zinc 3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,23-diide
CID 15975354
zinc 15-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]phenyl]-3,3-dimethyl-10-(4-methylphenyl)-2H-porphyrin-22,23-diide
CID 45257559
zinc 3,3-dimethyl-15-(2,4,6-trimethylphenyl)-2H-porphyrin-22,24-diide
CID 164676402
zinc 3,3-dimethyl-2H-porphyrin-22,24-diide
CID 164678198
zinc 8,18-dibromo-3,3-dimethyl-2H-porphyrin-22,24-diide
CID 164678932
zinc 5,15-bis[4-(3-methylsulfonylpropoxy)phenyl]porphyrin-21,22-diide
CID 10327984
copper 10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diide-5-carbaldehyde
CID 11319652
zinc 10-(3,5-ditert-butylphenyl)-15-(4-iodophenyl)-3,3-dimethyl-2H-porphyrin-22,23-diid-2-ol
CID 15975643
osmium(2+);5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide
CID 10213009
zinc 5-(4-methylphenyl)-15-(4-octadecoxyphenyl)porphyrin-22,24-diide
CID 146998924
5,15-bis(3,5-ditert-butylphenyl)-10-ethenylporphyrin-22,24-diide;nickel(2+)
CID 11513340
dizinc;ethyl 4-[15-(4-ethoxycarbonylphenyl)-10-[2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoate
CID 146020191

Frequently Asked Questions

What is the IUPAC name of copper 3,3-dimethyl-10-(4-methylphenyl)-15-methylsulfonyl-2H-porphyrin-22,23-diide?
The IUPAC name of copper 3,3-dimethyl-10-(4-methylphenyl)-15-methylsulfonyl-2H-porphyrin-22,23-diide (CID 15969677) is copper 3,3-dimethyl-10-(4-methylphenyl)-15-methylsulfonyl-2H-porphyrin-22,23-diide.
What is the SMILES notation for copper 3,3-dimethyl-10-(4-methylphenyl)-15-methylsulfonyl-2H-porphyrin-22,23-diide?
The canonical SMILES for copper 3,3-dimethyl-10-(4-methylphenyl)-15-methylsulfonyl-2H-porphyrin-22,23-diide is Cc1ccc(-c2c3ccc(cc4nc(cc5nc(c(S(C)(=O)=O)c6ccc2[n-]6)C=C5)CC4(C)C)[n-]3)cc1.[Cu+2].
What is the InChIKey of copper 3,3-dimethyl-10-(4-methylphenyl)-15-methylsulfonyl-2H-porphyrin-22,23-diide?
The InChIKey is JSJOGXBYKMMTMM-NTXMSEGPSA-N. The full InChI is InChI=1S/C30H26N4O2S.Cu/c1-18-5-7-19(8-6-18)28-23-11-9-21(31-23)16-27-30(2,3)17-22(33-27)15-20-10-12-25(32-20)29(37(4,35)36)26-14-13-24(28)34-26;/h5-16H,17H2,1-4H3;/q-2;+2/b20-15-,21-16-,22-15-,27-16-,28-23-,28-24-,29-25+,29-26+;.
What are the key properties of copper 3,3-dimethyl-10-(4-methylphenyl)-15-methylsulfonyl-2H-porphyrin-22,23-diide?
copper 3,3-dimethyl-10-(4-methylphenyl)-15-methylsulfonyl-2H-porphyrin-22,23-diide has a molecular weight of 570.18 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper 3,3-dimethyl-10-(4-methylphenyl)-15-methylsulfonyl-2H-porphyrin-22,23-diide is sourced from PubChem (CID 15969677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).